FMO DATABASE

FMODB ID: G59Y1

Calculation Name: 3U07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U07

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JZ2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6885303.593467
FMO2-HF: Nuclear repulsion	6724320.73126
FMO2-HF: Total energy	-160982.862207
FMO2-MP2: Total energy	-161446.595519

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-27.111	-20.172	8.179	-7.351	-7.767	-0.037

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	VAL	0	-0.037	-0.023	2.655	-6.788	-2.796	0.318	-1.936	-2.374	0.014
4	A	28	ASP	-1	-0.830	-0.917	2.124	-18.734	-16.168	7.849	-5.344	-5.071	-0.051
5	A	29	LEU	0	-0.010	0.009	3.550	0.151	0.532	0.012	-0.071	-0.322	0.000
6	A	30	ALA	0	-0.008	-0.018	6.087	0.034	0.034	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.884	-0.941	6.910	-0.352	-0.352	0.000	0.000	0.000	0.000
8	A	32	ASP	-1	-0.913	-0.952	7.783	-0.998	-0.998	0.000	0.000	0.000	0.000
9	A	33	ALA	0	-0.062	-0.034	9.653	0.050	0.050	0.000	0.000	0.000	0.000
10	A	34	TYR	0	-0.015	-0.035	11.503	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	35	ILE	0	0.018	0.013	11.393	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	36	TYR	0	-0.108	-0.080	13.934	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.002	-0.001	15.693	0.001	0.001	0.000	0.000	0.000	0.000
14	A	38	TYR	0	0.024	0.011	17.069	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	39	SER	0	0.031	0.008	18.877	0.002	0.002	0.000	0.000	0.000	0.000
16	A	40	ILE	0	0.026	0.022	20.629	0.001	0.001	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.778	-0.864	20.667	0.208	0.208	0.000	0.000	0.000	0.000
18	A	42	GLU	-1	-0.870	-0.942	22.098	0.122	0.122	0.000	0.000	0.000	0.000
19	A	43	ALA	0	0.053	0.039	24.590	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	44	TYR	0	-0.033	-0.042	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.855	0.924	22.270	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	46	PHE	0	-0.003	0.008	28.128	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.025	0.022	30.486	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.019	-0.028	30.772	0.000	0.000	0.000	0.000	0.000	0.000
25	A	49	HIS	0	-0.055	-0.055	30.242	0.004	0.004	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.077	-0.033	33.903	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	51	ALA	0	0.034	0.000	36.124	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.011	0.016	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.917	-0.953	35.362	0.094	0.094	0.000	0.000	0.000	0.000
30	A	54	ASN	0	-0.098	-0.043	38.206	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	55	ASN	0	-0.084	-0.042	40.378	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	56	TYR	0	-0.033	-0.014	39.513	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	57	PRO	0	-0.002	0.017	41.455	0.004	0.004	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.009	-0.020	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.054	-0.042	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	60	GLU	-1	-0.876	-0.940	43.362	0.037	0.037	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.053	-0.019	43.892	0.001	0.001	0.000	0.000	0.000	0.000
38	A	62	GLN	0	-0.028	-0.019	39.484	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	76	PRO	0	-0.040	-0.023	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	77	THR	0	-0.013	0.023	38.043	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.050	0.028	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	79	ASN	0	-0.006	-0.002	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	80	ASN	0	0.019	-0.004	43.715	0.004	0.004	0.000	0.000	0.000	0.000
44	A	81	ASP	-1	-0.841	-0.914	45.062	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	82	THR	0	-0.052	-0.034	44.876	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	83	LEU	0	0.014	0.026	46.836	0.001	0.001	0.000	0.000	0.000	0.000
47	A	84	HIS	0	-0.034	-0.043	43.356	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	85	LEU	0	0.059	0.051	44.410	0.001	0.001	0.000	0.000	0.000	0.000
49	A	86	MET	0	-0.007	-0.011	39.179	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	87	GLY	0	0.043	0.031	40.266	0.001	0.001	0.000	0.000	0.000	0.000
51	A	88	TRP	0	-0.005	0.007	32.365	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	89	LEU	0	0.035	0.024	37.945	0.000	0.000	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.812	-0.912	37.298	0.068	0.068	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.016	-0.013	36.616	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	92	ALA	0	-0.013	0.004	36.511	0.000	0.000	0.000	0.000	0.000	0.000
56	A	93	ALA	0	-0.066	-0.027	37.915	0.000	0.000	0.000	0.000	0.000	0.000
57	A	94	GLU	-1	-0.812	-0.907	41.462	0.035	0.035	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.009	0.010	41.702	0.001	0.001	0.000	0.000	0.000	0.000
59	A	96	VAL	0	0.011	0.014	41.060	0.001	0.001	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.041	-0.024	43.563	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	98	VAL	0	0.004	0.006	42.966	0.001	0.001	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.081	-0.072	46.166	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	100	VAL	0	0.005	0.009	46.840	0.001	0.001	0.000	0.000	0.000	0.000
64	A	101	PRO	0	-0.003	0.016	50.084	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.796	-0.887	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	MET	0	-0.056	-0.020	50.563	0.001	0.001	0.000	0.000	0.000	0.000
67	A	104	ASP	-1	-0.787	-0.881	54.526	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.935	-0.996	55.470	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.024	-0.007	54.414	0.000	0.000	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.704	0.821	51.766	0.000	0.000	0.000	0.000	0.000	0.000
71	A	108	TYR	0	0.043	0.005	42.327	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	109	TRP	0	0.015	-0.018	46.079	0.003	0.003	0.000	0.000	0.000	0.000
73	A	110	ILE	0	-0.017	-0.019	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	111	LEU	0	0.008	0.016	41.687	0.003	0.003	0.000	0.000	0.000	0.000
75	A	112	HIS	0	-0.063	-0.060	33.878	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.014	-0.008	36.223	0.003	0.003	0.000	0.000	0.000	0.000
77	A	114	MET	0	-0.029	0.016	31.005	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	115	ASP	-1	-0.763	-0.879	28.214	0.028	0.028	0.000	0.000	0.000	0.000
79	A	116	MET	0	-0.025	-0.028	27.752	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	117	GLY	0	-0.006	-0.010	24.489	0.013	0.013	0.000	0.000	0.000	0.000
81	A	118	HIS	0	-0.007	0.024	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	119	TYR	0	0.033	0.034	22.497	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	120	THR	0	0.002	-0.002	28.359	0.009	0.009	0.000	0.000	0.000	0.000
84	A	121	ASN	0	0.005	-0.005	31.947	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	122	ALA	0	0.035	0.009	33.815	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.022	0.009	37.332	0.001	0.001	0.000	0.000	0.000	0.000
87	A	124	PHE	0	0.010	0.030	39.197	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.046	0.005	42.904	0.002	0.002	0.000	0.000	0.000	0.000
89	A	126	SER	0	0.076	0.050	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	127	ARG	1	0.822	0.910	40.063	0.028	0.028	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.040	-0.024	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	129	ARG	1	0.831	0.912	45.894	0.006	0.006	0.000	0.000	0.000	0.000
93	A	130	GLY	0	-0.003	0.014	48.681	0.001	0.001	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.015	-0.015	50.797	0.001	0.001	0.000	0.000	0.000	0.000
95	A	132	LYS	1	0.847	0.927	51.266	0.003	0.003	0.000	0.000	0.000	0.000
96	A	133	GLY	0	0.063	0.051	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	134	GLY	0	0.018	-0.015	50.043	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	135	GLN	0	0.000	0.032	49.271	0.003	0.003	0.000	0.000	0.000	0.000
99	A	136	PHE	0	0.045	0.012	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	MET	0	0.015	0.016	43.683	0.003	0.003	0.000	0.000	0.000	0.000
101	A	138	PHE	0	0.007	0.003	38.136	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	139	ALA	0	0.006	-0.008	39.202	0.004	0.004	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.085	0.055	35.462	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	141	GLN	0	-0.017	-0.032	31.930	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	142	ASP	-1	-0.942	-0.959	34.167	0.051	0.051	0.000	0.000	0.000	0.000
106	A	143	TRP	0	-0.028	-0.001	35.931	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	GLN	0	0.023	0.010	39.453	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	145	GLY	0	-0.007	-0.019	42.087	0.002	0.002	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.988	-0.989	45.197	0.013	0.013	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.017	-0.002	45.541	0.002	0.002	0.000	0.000	0.000	0.000
111	A	148	PRO	0	-0.014	-0.002	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.040	0.010	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	150	SER	0	-0.081	-0.032	53.151	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.030	-0.017	46.654	0.000	0.000	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.884	-0.913	48.587	0.001	0.001	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.935	-0.965	43.685	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.033	-0.024	40.931	0.003	0.003	0.000	0.000	0.000	0.000
118	A	155	VAL	0	-0.021	-0.003	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	156	ARG	1	0.848	0.932	35.660	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	157	VAL	0	-0.019	-0.013	33.539	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.815	-0.940	28.655	0.025	0.025	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.051	-0.035	29.166	0.007	0.007	0.000	0.000	0.000	0.000
123	A	160	ASN	0	-0.010	-0.035	30.798	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	161	LEU	0	0.004	0.028	32.019	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	162	VAL	0	0.021	0.025	32.640	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.889	0.971	33.244	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.016	0.013	35.378	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	165	MET	0	-0.042	-0.031	38.102	0.003	0.003	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.026	0.015	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.884	0.946	37.746	0.003	0.003	0.000	0.000	0.000	0.000
131	A	168	ILE	0	0.058	0.029	44.827	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	169	MET	0	-0.053	-0.003	48.460	0.001	0.001	0.000	0.000	0.000	0.000
133	A	170	ALA	0	0.034	0.022	49.961	0.001	0.001	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.056	-0.025	52.237	0.000	0.000	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.041	-0.018	54.225	0.000	0.000	0.000	0.000	0.000	0.000
136	A	173	ASP	-1	-0.823	-0.927	56.705	0.005	0.005	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.876	-0.910	58.091	0.005	0.005	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.832	-0.921	55.848	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	176	ALA	0	0.020	0.000	54.689	0.000	0.000	0.000	0.000	0.000	0.000
140	A	177	LYS	1	0.866	0.910	55.848	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	178	VAL	0	-0.052	-0.006	57.631	0.001	0.001	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.026	0.001	52.735	0.000	0.000	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.011	-0.027	53.078	0.001	0.001	0.000	0.000	0.000	0.000
144	A	181	ASN	0	-0.012	0.009	55.010	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	TYR	0	0.006	0.015	53.743	0.000	0.000	0.000	0.000	0.000	0.000
146	A	183	MET	0	-0.044	-0.028	48.776	0.000	0.000	0.000	0.000	0.000	0.000
147	A	184	ASP	-1	-0.895	-0.943	51.639	0.016	0.016	0.000	0.000	0.000	0.000
148	A	185	GLN	0	-0.087	-0.052	54.209	0.000	0.000	0.000	0.000	0.000	0.000
149	A	186	TRP	0	-0.048	-0.011	44.901	0.000	0.000	0.000	0.000	0.000	0.000
150	A	187	ASN	0	-0.014	-0.018	49.573	0.003	0.003	0.000	0.000	0.000	0.000
151	A	188	ILE	0	0.003	0.008	43.770	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	ARG	1	0.909	0.968	47.399	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	190	THR	0	0.066	0.051	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	191	LEU	0	0.027	0.013	46.390	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	192	SER	0	-0.081	-0.073	48.164	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.877	-0.930	50.174	0.028	0.028	0.000	0.000	0.000	0.000
157	A	194	TYR	0	-0.086	-0.057	50.353	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.072	-0.049	51.235	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	196	GLY	0	-0.004	0.023	54.185	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	LYS	1	0.857	0.917	51.564	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	198	ASN	0	-0.016	-0.003	53.490	0.001	0.001	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.042	0.013	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	200	PRO	0	-0.046	-0.010	44.957	0.001	0.001	0.000	0.000	0.000	0.000
164	A	201	LYS	1	0.894	0.952	43.041	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	202	PRO	0	0.067	0.028	43.315	0.002	0.002	0.000	0.000	0.000	0.000
166	A	203	VAL	0	0.032	0.009	37.012	0.002	0.002	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.039	-0.012	39.886	0.001	0.001	0.000	0.000	0.000	0.000
168	A	205	ARG	1	0.764	0.871	33.786	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	206	THR	0	-0.023	-0.017	32.913	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	207	TYR	0	0.028	0.011	32.036	0.007	0.007	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.028	0.033	27.452	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	ASP	-1	-0.793	-0.898	29.489	0.140	0.140	0.000	0.000	0.000	0.000
173	A	210	PRO	0	0.048	0.034	26.800	0.022	0.022	0.000	0.000	0.000	0.000
174	A	211	LYS	1	0.890	0.951	26.257	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	212	LYS	1	0.813	0.903	26.631	-0.161	-0.161	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.018	0.025	24.490	0.013	0.013	0.000	0.000	0.000	0.000
177	A	214	THR	0	-0.033	-0.023	18.849	0.013	0.013	0.000	0.000	0.000	0.000
178	A	215	TRP	0	0.050	-0.004	13.309	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.023	0.005	14.803	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	217	GLU	-1	-0.873	-0.944	18.929	0.253	0.253	0.000	0.000	0.000	0.000
181	A	218	ARG	1	0.751	0.854	21.649	-0.257	-0.257	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.039	0.021	19.161	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	220	ASN	0	0.013	0.002	19.279	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	221	PHE	0	-0.032	-0.014	22.622	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	222	VAL	0	-0.009	-0.015	25.030	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	223	LEU	0	-0.036	-0.022	20.392	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	224	CYS	0	-0.101	-0.035	23.503	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.794	-0.870	27.518	0.077	0.077	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.017	-0.004	30.349	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.024	0.006	29.357	0.005	0.005	0.000	0.000	0.000	0.000
191	A	228	MET	0	-0.014	0.008	23.974	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.028	0.006	23.187	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	230	ASN	0	-0.046	-0.031	23.134	0.002	0.002	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.010	0.002	24.932	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.786	-0.864	20.452	0.017	0.017	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.894	0.954	19.800	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	234	GLN	0	0.040	0.020	18.629	0.028	0.028	0.000	0.000	0.000	0.000
198	A	235	TRP	0	-0.068	-0.037	14.898	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	236	LEU	0	-0.012	-0.012	15.036	0.025	0.025	0.000	0.000	0.000	0.000
200	A	237	ASP	-1	-0.869	-0.923	15.845	0.134	0.134	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.854	0.936	11.163	0.345	0.345	0.000	0.000	0.000	0.000
202	A	239	TYR	0	0.034	-0.001	10.130	0.111	0.111	0.000	0.000	0.000	0.000
203	A	240	GLN	0	0.090	0.059	12.337	0.071	0.071	0.000	0.000	0.000	0.000
204	A	241	SER	0	-0.070	-0.034	8.563	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	242	ILE	0	-0.009	-0.006	7.851	0.179	0.179	0.000	0.000	0.000	0.000
206	A	243	GLY	0	-0.011	-0.009	11.712	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.002	0.010	14.380	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	245	GLU	-1	-0.921	-0.982	16.774	0.308	0.308	0.000	0.000	0.000	0.000
209	A	246	PRO	0	0.019	0.004	19.745	0.005	0.005	0.000	0.000	0.000	0.000
210	A	248	LYS	1	0.879	0.980	17.332	-0.434	-0.434	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.008	-0.017	22.609	0.010	0.010	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.933	-0.951	21.834	0.351	0.351	0.000	0.000	0.000	0.000
213	A	251	PHE	0	0.011	-0.010	16.953	0.037	0.037	0.000	0.000	0.000	0.000
214	A	252	THR	0	-0.008	0.000	13.845	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	253	PRO	0	0.028	-0.015	15.076	0.039	0.039	0.000	0.000	0.000	0.000
216	A	254	GLU	-1	-0.885	-0.945	7.693	2.085	2.085	0.000	0.000	0.000	0.000
217	A	255	GLN	0	0.021	0.014	10.767	0.092	0.092	0.000	0.000	0.000	0.000
218	A	256	LEU	0	0.035	0.023	12.588	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	LYS	1	0.872	0.941	8.488	-1.650	-1.650	0.000	0.000	0.000	0.000
220	A	258	LEU	0	-0.005	-0.012	5.993	0.075	0.075	0.000	0.000	0.000	0.000
221	A	259	ALA	0	0.071	0.050	9.595	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	260	LYS	1	0.950	0.992	12.917	-0.689	-0.689	0.000	0.000	0.000	0.000
223	A	261	VAL	0	-0.074	-0.052	7.861	-0.094	-0.094	0.000	0.000	0.000	0.000
224	A	262	GLY	0	0.037	0.012	9.700	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.911	-0.947	10.635	0.187	0.187	0.000	0.000	0.000	0.000
226	A	264	LYS	1	0.865	0.928	13.162	-0.431	-0.431	0.000	0.000	0.000	0.000
227	A	265	LYS	1	0.926	0.957	6.922	-0.281	-0.281	0.000	0.000	0.000	0.000
228	A	266	GLY	0	0.082	0.049	11.458	-0.131	-0.131	0.000	0.000	0.000	0.000
229	A	267	MET	0	-0.002	0.012	12.593	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-1.019	-1.006	13.591	0.176	0.176	0.000	0.000	0.000	0.000
231	A	269	HIS	0	0.003	-0.011	12.189	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	270	LEU	0	-0.003	-0.006	14.315	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	271	VAL	0	-0.054	-0.007	17.330	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-1.010	-1.013	15.299	-0.248	-0.248	0.000	0.000	0.000	0.000
235	A	273	LEU	0	-0.059	-0.023	16.605	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	274	ALA	0	0.063	0.042	19.024	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	PRO	0	-0.088	-0.048	22.100	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	LYS	1	0.886	0.950	18.868	0.230	0.230	0.000	0.000	0.000	0.000
239	A	277	MET	0	-0.002	0.010	21.161	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.011	-0.013	24.759	0.011	0.011	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.783	-0.871	27.178	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	280	ALA	0	0.055	0.016	27.509	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	281	ARG	1	0.831	0.905	28.877	0.099	0.099	0.000	0.000	0.000	0.000
244	A	282	THR	0	-0.083	-0.043	23.943	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.002	-0.002	23.632	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.021	0.004	25.687	0.011	0.011	0.000	0.000	0.000	0.000
247	A	285	GLY	0	0.029	-0.012	28.502	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	286	THR	0	0.008	0.023	29.460	0.007	0.007	0.000	0.000	0.000	0.000
249	A	287	ARG	1	0.913	0.952	24.421	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	288	ASP	-1	-0.908	-0.955	27.324	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	289	THR	0	-0.069	-0.025	28.453	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.008	-0.004	24.139	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	291	GLY	0	0.011	0.018	22.986	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	292	ASP	-1	-0.932	-0.968	21.062	-0.101	-0.101	0.000	0.000	0.000	0.000
255	A	293	ALA	0	-0.054	-0.016	20.430	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	294	PRO	0	0.016	-0.014	16.569	0.007	0.007	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.903	0.949	14.663	0.125	0.125	0.000	0.000	0.000	0.000
258	A	296	ASP	-1	-0.773	-0.870	14.253	-0.298	-0.298	0.000	0.000	0.000	0.000
259	A	297	ILE	0	0.004	-0.009	16.215	0.033	0.033	0.000	0.000	0.000	0.000
260	A	298	PHE	0	-0.021	-0.008	19.548	0.025	0.025	0.000	0.000	0.000	0.000
261	A	299	ALA	0	0.008	0.008	18.216	0.024	0.024	0.000	0.000	0.000	0.000
262	A	300	GLU	-1	-0.791	-0.936	19.536	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	301	GLY	0	-0.007	0.008	22.011	0.009	0.009	0.000	0.000	0.000	0.000
264	A	302	THR	0	-0.072	-0.039	23.147	0.004	0.004	0.000	0.000	0.000	0.000
265	A	303	TYR	0	-0.054	-0.019	21.933	0.008	0.008	0.000	0.000	0.000	0.000
266	A	304	LEU	0	-0.049	-0.019	24.077	0.006	0.006	0.000	0.000	0.000	0.000
267	A	305	GLY	0	-0.078	-0.044	26.805	0.006	0.006	0.000	0.000	0.000	0.000
268	A	306	GLN	0	0.011	-0.001	27.564	0.005	0.005	0.000	0.000	0.000	0.000
269	A	307	TRP	0	-0.077	-0.077	29.047	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	GLY	0	0.000	0.011	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.026	-0.024	32.114	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	310	PRO	0	0.028	0.022	32.257	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.057	0.023	31.810	0.003	0.003	0.000	0.000	0.000	0.000
274	A	312	ILE	0	-0.034	-0.005	34.708	0.002	0.002	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.833	-0.901	37.064	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	314	ALA	0	-0.026	-0.034	37.417	0.003	0.003	0.000	0.000	0.000	0.000
277	A	315	SER	0	0.001	0.021	36.059	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	316	TYR	0	-0.038	-0.028	31.740	0.006	0.006	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.831	0.928	35.589	0.050	0.050	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.985	0.989	35.827	0.022	0.022	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.021	0.019	38.014	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	320	ASP	-1	-0.767	-0.904	38.530	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	321	PHE	0	-0.012	-0.014	37.547	0.003	0.003	0.000	0.000	0.000	0.000
284	A	322	ASP	-1	-0.707	-0.863	42.417	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	323	SER	0	-0.013	-0.027	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.123	-0.044	45.128	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	325	GLY	0	0.005	0.015	42.086	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	326	GLN	0	-0.095	-0.038	42.616	0.002	0.002	0.000	0.000	0.000	0.000
289	A	327	LYS	1	0.753	0.893	40.891	0.015	0.015	0.000	0.000	0.000	0.000
290	A	328	LEU	0	-0.055	-0.004	43.651	0.001	0.001	0.000	0.000	0.000	0.000
291	A	329	ASP	-1	-0.775	-0.918	45.921	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	330	GLY	0	0.018	0.001	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	331	SER	0	-0.072	-0.029	51.459	0.000	0.000	0.000	0.000	0.000	0.000
294	A	332	LYS	1	0.855	0.931	48.606	0.011	0.011	0.000	0.000	0.000	0.000
295	A	333	HIS	0	-0.026	-0.015	51.226	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	334	ASP	-1	-0.735	-0.813	53.999	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	335	TYR	0	0.018	-0.026	49.021	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	336	VAL	0	-0.023	-0.008	52.200	0.001	0.001	0.000	0.000	0.000	0.000
299	A	337	MET	0	-0.010	0.010	46.278	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	338	ARG	1	0.879	0.950	50.675	0.029	0.029	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.009	-0.010	48.305	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	340	LYS	1	0.986	1.003	49.531	0.037	0.037	0.000	0.000	0.000	0.000
303	A	341	ALA	0	0.004	-0.007	48.974	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.002	0.017	44.388	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	343	ASN	0	-0.014	-0.004	43.914	0.005	0.005	0.000	0.000	0.000	0.000
306	A	344	VAL	0	-0.039	-0.026	43.315	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	345	SER	0	-0.067	-0.091	45.036	0.000	0.000	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.874	-0.877	45.386	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	347	PHE	0	-0.047	-0.030	46.476	0.001	0.001	0.000	0.000	0.000	0.000
310	A	348	TRP	0	0.011	0.003	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	349	SER	0	-0.029	-0.033	45.514	0.001	0.001	0.000	0.000	0.000	0.000
312	A	350	VAL	0	0.016	0.019	45.112	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	351	THR	0	-0.042	-0.035	44.646	0.003	0.003	0.000	0.000	0.000	0.000
314	A	352	ILE	0	-0.009	0.005	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	353	TYR	0	-0.019	-0.026	42.820	0.002	0.002	0.000	0.000	0.000	0.000
316	A	354	GLY	0	0.019	0.015	44.715	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	355	ASN	0	-0.037	-0.054	39.942	0.001	0.001	0.000	0.000	0.000	0.000
318	A	356	ASP	-1	-0.822	-0.866	40.936	0.008	0.008	0.000	0.000	0.000	0.000
319	A	357	ASN	0	0.029	0.003	42.006	0.001	0.001	0.000	0.000	0.000	0.000
320	A	358	ARG	1	0.978	0.992	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	359	LEU	0	0.032	0.011	41.407	0.000	0.000	0.000	0.000	0.000	0.000
322	A	360	MET	0	0.001	0.008	44.424	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	361	ALA	0	-0.025	-0.004	47.358	0.002	0.002	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.958	0.958	50.057	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	363	ASN	0	-0.029	-0.022	53.439	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	364	ASP	-1	-0.890	-0.958	56.356	0.002	0.002	0.000	0.000	0.000	0.000
327	A	365	LEU	0	-0.071	-0.034	58.308	0.000	0.000	0.000	0.000	0.000	0.000
328	A	366	ASN	0	-0.036	-0.006	55.262	0.000	0.000	0.000	0.000	0.000	0.000
329	A	367	ARG	1	0.841	0.938	54.305	0.007	0.007	0.000	0.000	0.000	0.000
330	A	368	HIS	1	0.877	0.932	49.461	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	369	SER	0	0.070	0.041	48.611	0.000	0.000	0.000	0.000	0.000	0.000
332	A	370	ARG	1	0.846	0.904	49.954	0.011	0.011	0.000	0.000	0.000	0.000
333	A	371	GLY	0	0.078	0.025	49.810	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	372	ASP	-1	-0.804	-0.884	50.192	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	373	ARG	1	0.922	0.961	52.196	0.011	0.011	0.000	0.000	0.000	0.000
336	A	374	THR	0	-0.092	-0.043	53.829	0.001	0.001	0.000	0.000	0.000	0.000
337	A	375	MET	0	-0.022	0.016	52.136	0.000	0.000	0.000	0.000	0.000	0.000
338	A	376	LYS	1	0.945	0.959	56.450	0.015	0.015	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.013	0.013	55.667	0.000	0.000	0.000	0.000	0.000	0.000
340	A	378	ASP	-1	-0.722	-0.871	57.320	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	379	LYS	1	0.934	0.970	59.585	0.023	0.023	0.000	0.000	0.000	0.000
342	A	380	ASP	-1	-0.921	-0.955	58.174	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	381	GLY	0	-0.069	-0.044	56.407	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	382	TYR	0	-0.131	-0.080	51.965	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	383	TYR	0	0.028	0.023	52.170	0.002	0.002	0.000	0.000	0.000	0.000
346	A	384	THR	0	-0.032	-0.043	53.430	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	385	ILE	0	0.035	0.024	49.962	0.001	0.001	0.000	0.000	0.000	0.000
348	A	386	TYR	0	-0.081	-0.059	53.480	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	MET	0	-0.033	-0.022	49.632	0.001	0.001	0.000	0.000	0.000	0.000
350	A	388	SER	0	0.022	-0.006	54.021	0.000	0.000	0.000	0.000	0.000	0.000
351	A	389	ALA	0	0.100	0.068	55.139	0.001	0.001	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.032	-0.027	56.505	0.002	0.002	0.000	0.000	0.000	0.000
353	A	391	GLU	-1	-0.780	-0.896	58.924	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	392	LYS	1	0.892	0.944	60.830	0.005	0.005	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.003	0.001	64.617	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	394	ARG	1	0.973	1.000	60.877	0.010	0.010	0.000	0.000	0.000	0.000
357	A	395	ALA	0	-0.001	0.014	62.145	0.000	0.000	0.000	0.000	0.000	0.000
358	A	396	ASP	-1	-0.952	-0.968	63.281	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.837	-0.931	60.852	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	398	PRO	0	-0.051	-0.013	59.249	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	ASN	0	0.047	0.021	56.600	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	PHE	0	-0.012	0.009	56.158	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	401	LEU	0	-0.010	-0.018	49.614	0.001	0.001	0.000	0.000	0.000	0.000
364	A	402	PRO	0	-0.016	-0.005	53.902	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	403	VAL	0	-0.007	0.009	49.680	0.000	0.000	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.030	-0.013	48.895	0.001	0.001	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.875	-0.935	51.663	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	406	LYS	1	0.803	0.877	46.926	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	407	PRO	0	0.007	-0.003	44.507	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	408	PHE	0	-0.038	-0.017	44.871	0.002	0.002	0.000	0.000	0.000	0.000
371	A	409	TYR	0	-0.030	-0.046	39.673	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	410	ALA	0	-0.001	-0.006	42.610	0.002	0.002	0.000	0.000	0.000	0.000
373	A	411	ILE	0	-0.007	-0.010	38.335	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	412	MET	0	-0.029	-0.013	41.059	0.001	0.001	0.000	0.000	0.000	0.000
375	A	413	ARG	1	0.883	0.944	39.983	0.008	0.008	0.000	0.000	0.000	0.000
376	A	414	PHE	0	-0.003	-0.019	39.843	0.000	0.000	0.000	0.000	0.000	0.000
377	A	415	TYR	0	-0.030	-0.007	40.705	0.000	0.000	0.000	0.000	0.000	0.000
378	A	416	GLY	0	0.112	0.044	41.494	0.001	0.001	0.000	0.000	0.000	0.000
379	A	417	ALA	0	-0.061	-0.016	39.193	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	ASP	-1	-0.790	-0.890	40.186	-0.054	-0.054	0.000	0.000	0.000	0.000
381	A	419	ASP	-1	-0.855	-0.944	36.482	-0.068	-0.068	0.000	0.000	0.000	0.000
382	A	420	ALA	0	0.028	0.019	36.080	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	421	ILE	0	-0.042	-0.021	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	422	GLN	0	-0.059	-0.045	34.311	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	423	SER	0	-0.030	-0.016	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	424	GLY	0	0.025	0.018	31.434	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	425	GLU	-1	-0.985	-0.979	33.410	-0.083	-0.083	0.000	0.000	0.000	0.000
388	A	426	TYR	0	-0.021	-0.006	35.511	0.004	0.004	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.024	-0.020	35.297	0.002	0.002	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.038	-0.020	39.398	0.003	0.003	0.000	0.000	0.000	0.000
391	A	429	PRO	0	-0.019	-0.009	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	430	GLU	-1	-0.915	-0.954	43.693	-0.043	-0.043	0.000	0.000	0.000	0.000
393	A	431	ILE	0	-0.046	-0.017	44.777	0.002	0.002	0.000	0.000	0.000	0.000
394	A	432	LYS	1	0.976	0.973	47.520	0.034	0.034	0.000	0.000	0.000	0.000
395	A	433	VAL	0	0.050	0.037	50.112	0.002	0.002	0.000	0.000	0.000	0.000
396	A	434	VAL	0	-0.046	-0.014	52.319	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	435	LYS	1	0.956	0.977	55.966	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)